iterations/neb0_image09_iter52_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:59:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.525 0.344- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.149 0.453 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.644 0.469- 52 1.10 53 1.11 12 1.84 13 1.92
5 0.564 0.583 0.525- 55 1.13 57 1.15 56 1.18 12 1.94
6 0.584 0.776 0.467- 59 1.11 60 1.11 58 1.11 13 1.94
7 0.279 0.487 0.302- 17 1.66 18 1.66 1 1.87 2 1.87
8 0.180 0.533 0.264- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.368 0.534 0.379- 43 1.53 42 1.56 18 1.64 25 1.72
10 0.444 0.461 0.341- 45 1.48 44 1.59 25 1.72 27 1.96
11 0.384 0.418 0.503- 47 1.52 46 1.53 25 1.73 26 1.73
12 0.611 0.582 0.436- 22 1.62 21 1.63 4 1.84 5 1.94
13 0.636 0.730 0.421- 23 1.67 24 1.70 4 1.92 6 1.94
14 0.626 0.425 0.417- 64 1.50 63 1.52 22 1.63 28 1.76
15 0.560 0.323 0.346- 66 1.50 65 1.50 30 1.73 28 1.76
16 0.556 0.368 0.543- 68 1.50 67 1.50 29 1.71 28 1.78
17 0.293 0.519 0.204- 33 0.98 7 1.66
18 0.315 0.513 0.379- 9 1.64 7 1.66
19 0.205 0.561 0.171- 40 0.97 8 1.67
20 0.145 0.594 0.292- 41 0.97 8 1.66
21 0.586 0.591 0.340- 54 1.00 12 1.63
22 0.625 0.503 0.444- 12 1.62 14 1.63
23 0.628 0.718 0.312- 61 0.98 13 1.67
24 0.681 0.781 0.432- 62 0.98 13 1.70
25 0.398 0.465 0.410- 9 1.72 10 1.72 11 1.73
26 0.357 0.456 0.591- 48 1.02 49 1.02 11 1.73
27 0.440 0.556 0.307- 50 1.12 10 1.96
28 0.579 0.373 0.435- 15 1.76 14 1.76 16 1.78
29 0.592 0.387 0.628- 69 1.00 70 1.02 16 1.71
30 0.594 0.260 0.307- 71 1.02 72 1.02 15 1.73
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.369- 1 1.11
33 0.268 0.541 0.174- 17 0.98
34 0.274 0.371 0.363- 2 1.10
35 0.311 0.375 0.270- 2 1.10
36 0.252 0.377 0.252- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.436 0.309- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.97
41 0.116 0.581 0.318- 20 0.97
42 0.381 0.555 0.283- 9 1.56
43 0.372 0.594 0.440- 9 1.53
44 0.483 0.445 0.409- 10 1.59
45 0.454 0.420 0.261- 10 1.48
46 0.352 0.364 0.470- 11 1.53
47 0.425 0.385 0.543- 11 1.52
48 0.326 0.475 0.581- 26 1.02
49 0.373 0.488 0.634- 26 1.02
50 0.476 0.569 0.308- 27 1.12
51 0.410 0.598 0.362-
52 0.640 0.646 0.538- 4 1.10
53 0.690 0.640 0.465- 4 1.11
54 0.597 0.624 0.296- 21 1.00
55 0.570 0.602 0.595- 5 1.13
56 0.564 0.524 0.515- 5 1.18
57 0.536 0.609 0.488- 5 1.15
58 0.583 0.827 0.437- 6 1.11
59 0.586 0.783 0.540- 6 1.11
60 0.552 0.753 0.451- 6 1.11
61 0.634 0.755 0.270- 23 0.98
62 0.680 0.810 0.485- 24 0.98
63 0.636 0.417 0.318- 14 1.52
64 0.665 0.400 0.471- 14 1.50
65 0.517 0.291 0.379- 15 1.50
66 0.551 0.366 0.267- 15 1.50
67 0.519 0.418 0.558- 16 1.50
68 0.537 0.299 0.553- 16 1.50
69 0.596 0.435 0.644- 29 1.00
70 0.619 0.359 0.644- 29 1.02
71 0.619 0.271 0.263- 30 1.02
72 0.603 0.222 0.348- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.225899320 0.524864810 0.344424920
0.278936560 0.394148910 0.296879010
0.148809790 0.453476300 0.246235440
0.652955480 0.644137930 0.468593180
0.564490180 0.582927280 0.525232100
0.584471730 0.776392620 0.466740950
0.278851200 0.487483420 0.302301870
0.179883610 0.533408810 0.263969100
0.367630660 0.533621500 0.378859320
0.443868110 0.460953880 0.340500040
0.384161360 0.418215050 0.502748820
0.611111130 0.581503470 0.436004340
0.636206480 0.729591760 0.421141320
0.626258710 0.424547780 0.416736840
0.559629230 0.323286050 0.346477930
0.555567480 0.367886880 0.543378610
0.292896250 0.518940080 0.204179910
0.314882770 0.512665120 0.378886870
0.204729040 0.560511190 0.170727510
0.144576490 0.593839140 0.292127760
0.586300540 0.590815610 0.340282660
0.624897030 0.503321330 0.443851520
0.628012980 0.718361630 0.311749620
0.680956500 0.780785830 0.432347360
0.398341000 0.465005430 0.409947780
0.356810150 0.456038120 0.591276500
0.440031310 0.555633260 0.307005040
0.579225250 0.373300050 0.434569450
0.591931550 0.386652690 0.627882700
0.593924660 0.260351300 0.307348130
0.215348150 0.496141780 0.403454770
0.235154570 0.575268430 0.368582290
0.267912110 0.541051370 0.173925080
0.273698970 0.371232610 0.362636550
0.310713380 0.375293680 0.270204030
0.252260600 0.377381950 0.251993950
0.122278750 0.459819440 0.196355710
0.133224010 0.436210830 0.308618800
0.170991230 0.413280080 0.222943850
0.185855340 0.582616970 0.126959560
0.116326640 0.580629160 0.318454300
0.381452170 0.555050310 0.282512950
0.372331700 0.594411840 0.439935710
0.483116590 0.444943090 0.408789100
0.453573270 0.420386010 0.260575670
0.352324630 0.363516710 0.470463710
0.425285780 0.385411650 0.542545510
0.325683420 0.474692790 0.580808460
0.372633050 0.488054330 0.633765490
0.476432500 0.568926250 0.308388550
0.409500050 0.597798720 0.361673250
0.640373690 0.646060610 0.537592740
0.689955650 0.639570100 0.465243750
0.597344480 0.624060090 0.295507760
0.570473230 0.601580280 0.594985800
0.563665660 0.524376230 0.515006700
0.536038750 0.609454470 0.488182260
0.583001600 0.827490220 0.437184090
0.585776570 0.783385090 0.539859180
0.551735360 0.753306850 0.451361810
0.634081140 0.754823910 0.270161930
0.679906140 0.809856130 0.485034710
0.635755480 0.417472070 0.317692030
0.665106070 0.400464740 0.471158800
0.517446480 0.290537380 0.378752260
0.550935430 0.366335120 0.266796540
0.519489390 0.418460010 0.558258640
0.537191290 0.298655380 0.552641150
0.596084030 0.434904270 0.643951890
0.619038430 0.358619900 0.643749560
0.618552170 0.271342010 0.263144840
0.603383390 0.221763070 0.347547750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.22589932 0.52486481 0.34442492
0.27893656 0.39414891 0.29687901
0.14880979 0.45347630 0.24623544
0.65295548 0.64413793 0.46859318
0.56449018 0.58292728 0.52523210
0.58447173 0.77639262 0.46674095
0.27885120 0.48748342 0.30230187
0.17988361 0.53340881 0.26396910
0.36763066 0.53362150 0.37885932
0.44386811 0.46095388 0.34050004
0.38416136 0.41821505 0.50274882
0.61111113 0.58150347 0.43600434
0.63620648 0.72959176 0.42114132
0.62625871 0.42454778 0.41673684
0.55962923 0.32328605 0.34647793
0.55556748 0.36788688 0.54337861
0.29289625 0.51894008 0.20417991
0.31488277 0.51266512 0.37888687
0.20472904 0.56051119 0.17072751
0.14457649 0.59383914 0.29212776
0.58630054 0.59081561 0.34028266
0.62489703 0.50332133 0.44385152
0.62801298 0.71836163 0.31174962
0.68095650 0.78078583 0.43234736
0.39834100 0.46500543 0.40994778
0.35681015 0.45603812 0.59127650
0.44003131 0.55563326 0.30700504
0.57922525 0.37330005 0.43456945
0.59193155 0.38665269 0.62788270
0.59392466 0.26035130 0.30734813
0.21534815 0.49614178 0.40345477
0.23515457 0.57526843 0.36858229
0.26791211 0.54105137 0.17392508
0.27369897 0.37123261 0.36263655
0.31071338 0.37529368 0.27020403
0.25226060 0.37738195 0.25199395
0.12227875 0.45981944 0.19635571
0.13322401 0.43621083 0.30861880
0.17099123 0.41328008 0.22294385
0.18585534 0.58261697 0.12695956
0.11632664 0.58062916 0.31845430
0.38145217 0.55505031 0.28251295
0.37233170 0.59441184 0.43993571
0.48311659 0.44494309 0.40878910
0.45357327 0.42038601 0.26057567
0.35232463 0.36351671 0.47046371
0.42528578 0.38541165 0.54254551
0.32568342 0.47469279 0.58080846
0.37263305 0.48805433 0.63376549
0.47643250 0.56892625 0.30838855
0.40950005 0.59779872 0.36167325
0.64037369 0.64606061 0.53759274
0.68995565 0.63957010 0.46524375
0.59734448 0.62406009 0.29550776
0.57047323 0.60158028 0.59498580
0.56366566 0.52437623 0.51500670
0.53603875 0.60945447 0.48818226
0.58300160 0.82749022 0.43718409
0.58577657 0.78338509 0.53985918
0.55173536 0.75330685 0.45136181
0.63408114 0.75482391 0.27016193
0.67990614 0.80985613 0.48503471
0.63575548 0.41747207 0.31769203
0.66510607 0.40046474 0.47115880
0.51744648 0.29053738 0.37875226
0.55093543 0.36633512 0.26679654
0.51948939 0.41846001 0.55825864
0.53719129 0.29865538 0.55264115
0.59608403 0.43490427 0.64395189
0.61903843 0.35861990 0.64374956
0.61855217 0.27134201 0.26314484
0.60338339 0.22176307 0.34754775
position of ions in cartesian coordinates (Angst):
6.77697960 10.49729620 5.16637380
8.36809680 7.88297820 4.45318515
4.46429370 9.06952600 3.69353160
19.58866440 12.88275860 7.02889770
16.93470540 11.65854560 7.87848150
17.53415190 15.52785240 7.00111425
8.36553600 9.74966840 4.53452805
5.39650830 10.66817620 3.95953650
11.02891980 10.67243000 5.68288980
13.31604330 9.21907760 5.10750060
11.52484080 8.36430100 7.54123230
18.33333390 11.63006940 6.54006510
19.08619440 14.59183520 6.31711980
18.78776130 8.49095560 6.25105260
16.78887690 6.46572100 5.19716895
16.66702440 7.35773760 8.15067915
8.78688750 10.37880160 3.06269865
9.44648310 10.25330240 5.68330305
6.14187120 11.21022380 2.56091265
4.33729470 11.87678280 4.38191640
17.58901620 11.81631220 5.10423990
18.74691090 10.06642660 6.65777280
18.84038940 14.36723260 4.67624430
20.42869500 15.61571660 6.48521040
11.95023000 9.30010860 6.14921670
10.70430450 9.12076240 8.86914750
13.20093930 11.11266520 4.60507560
17.37675750 7.46600100 6.51854175
17.75794650 7.73305380 9.41824050
17.81773980 5.20702600 4.61022195
6.46044450 9.92283560 6.05182155
7.05463710 11.50536860 5.52873435
8.03736330 10.82102740 2.60887620
8.21096910 7.42465220 5.43954825
9.32140140 7.50587360 4.05306045
7.56781800 7.54763900 3.77990925
3.66836250 9.19638880 2.94533565
3.99672030 8.72421660 4.62928200
5.12973690 8.26560160 3.34415775
5.57566020 11.65233940 1.90439340
3.48979920 11.61258320 4.77681450
11.44356510 11.10100620 4.23769425
11.16995100 11.88823680 6.59903565
14.49349770 8.89886180 6.13183650
13.60719810 8.40772020 3.90863505
10.56973890 7.27033420 7.05695565
12.75857340 7.70823300 8.13818265
9.77050260 9.49385580 8.71212690
11.17899150 9.76108660 9.50648235
14.29297500 11.37852500 4.62582825
12.28500150 11.95597440 5.42509875
19.21121070 12.92121220 8.06389110
20.69866950 12.79140200 6.97865625
17.92033440 12.48120180 4.43261640
17.11419690 12.03160560 8.92478700
16.90996980 10.48752460 7.72510050
16.08116250 12.18908940 7.32273390
17.49004800 16.54980440 6.55776135
17.57329710 15.66770180 8.09788770
16.55206080 15.06613700 6.77042715
19.02243420 15.09647820 4.05242895
20.39718420 16.19712260 7.27552065
19.07266440 8.34944140 4.76538045
19.95318210 8.00929480 7.06738200
15.52339440 5.81074760 5.68128390
16.52806290 7.32670240 4.00194810
15.58468170 8.36920020 8.37387960
16.11573870 5.97310760 8.28961725
17.88252090 8.69808540 9.65927835
18.57115290 7.17239800 9.65624340
18.55656510 5.42684020 3.94717260
18.10150170 4.43526140 5.21321625
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 1432 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1435937E+04 (-0.4413219E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -20786.21720065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.30889247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00430742
eigenvalues EBANDS = -1094.84135268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1435.93721266 eV
energy without entropy = 1435.93290524 energy(sigma->0) = 1435.93577685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1204627E+04 (-0.1129426E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -20786.21720065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.30889247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04548400
eigenvalues EBANDS = -2299.50909149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.31065042 eV
energy without entropy = 231.26516642 energy(sigma->0) = 231.29548908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5867006E+03 (-0.5827607E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -20786.21720065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.30889247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2886.17576956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.38991584 eV
energy without entropy = -355.40151165 energy(sigma->0) = -355.39378111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6998169E+02 (-0.6963696E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -20786.21720065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.30889247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2956.15745518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.37160146 eV
energy without entropy = -425.38319727 energy(sigma->0) = -425.37546673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1664804E+01 (-0.1661732E+01)
number of electron 183.9999936 magnetization
augmentation part 8.1876426 magnetization
Broyden mixing:
rms(total) = 0.41963E+01 rms(broyden)= 0.41939E+01
rms(prec ) = 0.43551E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -20786.21720065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.30889247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2957.82225937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.03640564 eV
energy without entropy = -427.04800145 energy(sigma->0) = -427.04027091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4428029E+02 (-0.1472156E+02)
number of electron 183.9999949 magnetization
augmentation part 6.2558247 magnetization
Broyden mixing:
rms(total) = 0.20575E+01 rms(broyden)= 0.20567E+01
rms(prec ) = 0.20945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
1.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21207.77758151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.00119274
PAW double counting = 10007.26510397 -9861.60123887
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2511.72951094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75611929 eV
energy without entropy = -382.76771510 energy(sigma->0) = -382.75998456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3282330E+01 (-0.1145643E+01)
number of electron 183.9999951 magnetization
augmentation part 6.0135943 magnetization
Broyden mixing:
rms(total) = 0.10214E+01 rms(broyden)= 0.10212E+01
rms(prec ) = 0.10466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21338.36304369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.38202325
PAW double counting = 14643.07232295 -14497.98298599
entropy T*S EENTRO = 0.01167976
eigenvalues EBANDS = -2384.66810537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.47378959 eV
energy without entropy = -379.48546935 energy(sigma->0) = -379.47768284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1430611E+01 (-0.1825782E+00)
number of electron 183.9999950 magnetization
augmentation part 6.0778653 magnetization
Broyden mixing:
rms(total) = 0.41699E+00 rms(broyden)= 0.41696E+00
rms(prec ) = 0.43531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.3053 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21416.50159498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.48145088
PAW double counting = 16885.72636598 -16740.86380880
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2308.97150698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.04317858 eV
energy without entropy = -378.05477439 energy(sigma->0) = -378.04704385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5459606E+00 (-0.5782749E-01)
number of electron 183.9999950 magnetization
augmentation part 6.0558568 magnetization
Broyden mixing:
rms(total) = 0.89852E-01 rms(broyden)= 0.89792E-01
rms(prec ) = 0.11003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
2.2727 1.0382 1.0382 1.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21500.43257164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51364978
PAW double counting = 18515.35704979 -18370.73654786
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2228.28471336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.49721799 eV
energy without entropy = -377.50881380 energy(sigma->0) = -377.50108326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5341163E-01 (-0.8500499E-02)
number of electron 183.9999950 magnetization
augmentation part 6.0474282 magnetization
Broyden mixing:
rms(total) = 0.62280E-01 rms(broyden)= 0.62264E-01
rms(prec ) = 0.79573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.1957 0.8703 1.1028 1.1028 1.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21521.89555509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.97714929
PAW double counting = 18517.55176875 -18372.87888955
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2207.28419507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44380635 eV
energy without entropy = -377.45540217 energy(sigma->0) = -377.44767162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3259190E-01 (-0.2216253E-02)
number of electron 183.9999950 magnetization
augmentation part 6.0451851 magnetization
Broyden mixing:
rms(total) = 0.35752E-01 rms(broyden)= 0.35746E-01
rms(prec ) = 0.52349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.3408 2.3408 0.9840 0.9840 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21541.88197601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.32574658
PAW double counting = 18517.80084779 -18373.06252189
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2187.67922623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.41121445 eV
energy without entropy = -377.42281026 energy(sigma->0) = -377.41507972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1846645E-01 (-0.1516348E-02)
number of electron 183.9999950 magnetization
augmentation part 6.0429598 magnetization
Broyden mixing:
rms(total) = 0.18945E-01 rms(broyden)= 0.18939E-01
rms(prec ) = 0.32525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
3.0360 2.4774 0.9662 1.1343 1.1343 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21564.11733542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.68594289
PAW double counting = 18501.16986257 -18356.38408030
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2165.83305305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39274800 eV
energy without entropy = -377.40434381 energy(sigma->0) = -377.39661327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7647506E-03 (-0.1296553E-02)
number of electron 183.9999950 magnetization
augmentation part 6.0418488 magnetization
Broyden mixing:
rms(total) = 0.13826E-01 rms(broyden)= 0.13822E-01
rms(prec ) = 0.21812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
3.3087 2.5178 1.3639 1.1885 1.1885 0.9754 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21582.95487958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.92727035
PAW double counting = 18479.58287552 -18334.76559039
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2147.26757446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39198325 eV
energy without entropy = -377.40357906 energy(sigma->0) = -377.39584852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1529482E-01 (-0.8256106E-03)
number of electron 183.9999951 magnetization
augmentation part 6.0400501 magnetization
Broyden mixing:
rms(total) = 0.82135E-02 rms(broyden)= 0.82069E-02
rms(prec ) = 0.12677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
4.5119 2.5426 2.1687 1.0286 1.0286 1.1004 1.1004 1.1026 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21596.72759703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02423284
PAW double counting = 18459.49411644 -18314.67222548
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2133.61172014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.40727807 eV
energy without entropy = -377.41887388 energy(sigma->0) = -377.41114334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8255124E-02 (-0.3442406E-03)
number of electron 183.9999951 magnetization
augmentation part 6.0402049 magnetization
Broyden mixing:
rms(total) = 0.62939E-02 rms(broyden)= 0.62908E-02
rms(prec ) = 0.83540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
5.1354 2.6264 2.3993 1.1030 1.1030 1.1092 1.1092 0.9789 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21605.52824738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07948345
PAW double counting = 18450.08011443 -18305.25254724
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.88025177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.41553319 eV
energy without entropy = -377.42712900 energy(sigma->0) = -377.41939846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8843797E-02 (-0.9540703E-04)
number of electron 183.9999951 magnetization
augmentation part 6.0401309 magnetization
Broyden mixing:
rms(total) = 0.45034E-02 rms(broyden)= 0.45018E-02
rms(prec ) = 0.58533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
5.8277 2.7803 2.4353 1.2768 1.2768 1.0666 1.0666 1.1924 1.0237 1.0237
0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21608.70371423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09145979
PAW double counting = 18457.23007763 -18312.40314231
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.72497318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.42437699 eV
energy without entropy = -377.43597280 energy(sigma->0) = -377.42824226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8596372E-02 (-0.4180050E-04)
number of electron 183.9999951 magnetization
augmentation part 6.0402061 magnetization
Broyden mixing:
rms(total) = 0.27407E-02 rms(broyden)= 0.27401E-02
rms(prec ) = 0.36875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
6.2789 2.8593 2.3178 1.8924 1.1208 1.1208 1.1677 1.1677 1.0045 1.0045
0.9334 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21610.41244500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08472109
PAW double counting = 18465.80497021 -18320.97629856
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2120.01983642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.43297336 eV
energy without entropy = -377.44456917 energy(sigma->0) = -377.43683863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4844070E-02 (-0.2006039E-04)
number of electron 183.9999951 magnetization
augmentation part 6.0401767 magnetization
Broyden mixing:
rms(total) = 0.18637E-02 rms(broyden)= 0.18635E-02
rms(prec ) = 0.25759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
6.9865 3.4694 2.2991 2.2991 1.1233 1.1233 1.0907 1.0907 1.2278 1.2278
0.8749 1.0234 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21611.11756016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07846433
PAW double counting = 18468.09850350 -18323.26875113
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2119.31438928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.43781743 eV
energy without entropy = -377.44941324 energy(sigma->0) = -377.44168270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5318169E-02 (-0.3689300E-04)
number of electron 183.9999951 magnetization
augmentation part 6.0399079 magnetization
Broyden mixing:
rms(total) = 0.11216E-02 rms(broyden)= 0.11211E-02
rms(prec ) = 0.14453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
7.2735 3.7331 2.3942 2.3942 1.2300 1.2300 1.2070 1.2070 1.0266 1.0266
0.8797 0.9567 0.9938 0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21611.85075989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07153076
PAW double counting = 18470.87541198 -18326.04617088
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.57906288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44313560 eV
energy without entropy = -377.45473141 energy(sigma->0) = -377.44700087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1131527E-02 (-0.3452761E-05)
number of electron 183.9999951 magnetization
augmentation part 6.0398688 magnetization
Broyden mixing:
rms(total) = 0.83372E-03 rms(broyden)= 0.83352E-03
rms(prec ) = 0.10839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
7.6805 4.1623 2.4813 2.4813 1.4970 1.4970 1.0875 1.0875 1.0954 1.0954
1.0644 1.0644 1.0542 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.01284890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06999550
PAW double counting = 18470.21051326 -18325.38109009
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.41675221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44426712 eV
energy without entropy = -377.45586293 energy(sigma->0) = -377.44813239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1186968E-02 (-0.5431765E-05)
number of electron 183.9999951 magnetization
augmentation part 6.0400061 magnetization
Broyden mixing:
rms(total) = 0.54598E-03 rms(broyden)= 0.54568E-03
rms(prec ) = 0.69745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9731
8.0681 4.6973 2.5709 2.5709 1.8861 1.2338 1.2338 1.2476 1.2476 1.0231
1.0231 1.0256 1.0256 0.8594 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.10594252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06676437
PAW double counting = 18468.90083953 -18324.07113928
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.32189152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44545409 eV
energy without entropy = -377.45704990 energy(sigma->0) = -377.44931936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5754161E-03 (-0.1815534E-05)
number of electron 183.9999951 magnetization
augmentation part 6.0399710 magnetization
Broyden mixing:
rms(total) = 0.36291E-03 rms(broyden)= 0.36281E-03
rms(prec ) = 0.45459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
8.4009 5.1190 2.8069 2.5904 2.0644 1.2749 1.2749 1.0754 1.0754 1.2595
1.0643 1.0643 1.0777 1.0777 0.8806 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.17299749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06701830
PAW double counting = 18468.20031381 -18323.37087035
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.25540910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44602951 eV
energy without entropy = -377.45762532 energy(sigma->0) = -377.44989478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2220841E-03 (-0.8447832E-06)
number of electron 183.9999951 magnetization
augmentation part 6.0399390 magnetization
Broyden mixing:
rms(total) = 0.22510E-03 rms(broyden)= 0.22498E-03
rms(prec ) = 0.29316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0225
8.3484 5.6397 2.8450 2.4216 2.1474 2.1474 1.2363 1.2363 1.0556 1.0556
1.1477 1.1477 1.1628 1.0061 1.0061 1.0091 0.8887 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.20312763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06699499
PAW double counting = 18468.04909809 -18323.21971286
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.22541949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44625159 eV
energy without entropy = -377.45784740 energy(sigma->0) = -377.45011686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1615491E-03 (-0.5334740E-06)
number of electron 183.9999951 magnetization
augmentation part 6.0399125 magnetization
Broyden mixing:
rms(total) = 0.18759E-03 rms(broyden)= 0.18752E-03
rms(prec ) = 0.22031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0346
8.5961 5.8484 3.4083 2.4554 2.4554 2.0404 1.2126 1.2126 1.0847 1.0847
1.2319 1.2319 1.0364 1.0364 1.0265 1.0265 0.8957 0.8957 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.22356502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06733125
PAW double counting = 18468.60675592 -18323.77750443
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.20534618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44641314 eV
energy without entropy = -377.45800895 energy(sigma->0) = -377.45027841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5899960E-04 (-0.2783478E-06)
number of electron 183.9999951 magnetization
augmentation part 6.0399020 magnetization
Broyden mixing:
rms(total) = 0.12328E-03 rms(broyden)= 0.12325E-03
rms(prec ) = 0.14411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0336
8.5693 6.1024 3.6790 2.5093 2.4221 1.6214 1.6214 1.2788 1.2788 1.3556
1.0535 1.0535 1.1812 1.1812 1.0220 1.0220 0.9888 0.9888 0.8537 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.23658828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06731495
PAW double counting = 18468.44213140 -18323.61283071
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.19241482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44647214 eV
energy without entropy = -377.45806795 energy(sigma->0) = -377.45033741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3069930E-04 (-0.1900204E-06)
number of electron 183.9999951 magnetization
augmentation part 6.0399288 magnetization
Broyden mixing:
rms(total) = 0.95662E-04 rms(broyden)= 0.95603E-04
rms(prec ) = 0.10798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0391
8.6865 6.4117 4.0942 2.6301 2.4776 1.8368 1.6243 1.2599 1.2599 1.2043
1.2043 1.0513 1.0513 1.1809 1.1809 1.0165 1.0165 0.9405 0.9405 0.8768
0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.23230573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06699047
PAW double counting = 18468.19621958 -18323.36679914
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.19652335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44650284 eV
energy without entropy = -377.45809865 energy(sigma->0) = -377.45036811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1291743E-04 (-0.8108603E-07)
number of electron 183.9999951 magnetization
augmentation part 6.0399294 magnetization
Broyden mixing:
rms(total) = 0.84451E-04 rms(broyden)= 0.84429E-04
rms(prec ) = 0.92452E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
8.7267 6.5764 4.2430 2.6521 2.3943 1.8110 1.8110 1.2579 1.2579 1.2116
1.2116 1.2223 1.2223 1.0496 1.0496 1.0178 1.0178 0.9136 0.9136 0.9432
0.8439 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.23868254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06707370
PAW double counting = 18468.28229485 -18323.45289504
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.19022205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44651576 eV
energy without entropy = -377.45811157 energy(sigma->0) = -377.45038103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5749482E-05 (-0.3309586E-07)
number of electron 183.9999951 magnetization
augmentation part 6.0399294 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15247.83261391
-Hartree energ DENC = -21612.24081315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06707822
PAW double counting = 18468.27404490 -18323.44464812
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.18809868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.44652151 eV
energy without entropy = -377.45811732 energy(sigma->0) = -377.45038678
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.4218 2 -57.4069 3 -57.9114 4 -57.9339 5 -57.4490
6 -58.0458 7 -92.9345 8 -93.3781 9 -93.0234 10 -93.3584
11 -92.8987 12 -93.2174 13 -93.8396 14 -93.2498 15 -92.8862
16 -92.9067 17 -79.2791 18 -79.4984 19 -80.3718 20 -80.1692
21 -79.7928 22 -79.9845 23 -80.4492 24 -80.1972 25 -72.1701
26 -72.3973 27 -72.0049 28 -72.0439 29 -72.4241 30 -72.3307
31 -41.6320 32 -41.4884 33 -43.3235 34 -41.1905 35 -41.1749
36 -41.2850 37 -41.7240 38 -41.7608 39 -41.6928 40 -44.6606
41 -44.5947 42 -39.2207 43 -40.4120 44 -39.3072 45 -40.6219
46 -39.3898 47 -39.7042 48 -43.0017 49 -43.0035 50 -41.2625
51 -41.7760 52 -42.0378 53 -41.7936 54 -43.6534 55 -41.1536
56 -40.8157 57 -40.7284 58 -41.6281 59 -41.6611 60 -41.5564
61 -44.7206 62 -44.5003 63 -39.8160 64 -39.7018 65 -39.8444
66 -39.8102 67 -39.7004 68 -39.9347 69 -43.2736 70 -43.1334
71 -43.0399 72 -43.0312
E-fermi : -4.2502 XC(G=0): -1.0285 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9412 2.00000
2 -24.9173 2.00000
3 -24.4515 2.00000
4 -24.3826 2.00000
5 -24.3334 2.00000
6 -23.9556 2.00000
7 -23.8417 2.00000
8 -23.4392 2.00000
9 -20.6446 2.00000
10 -20.6171 2.00000
11 -20.4399 2.00000
12 -20.1610 2.00000
13 -19.5305 2.00000
14 -18.2769 2.00000
15 -17.2669 2.00000
16 -17.1909 2.00000
17 -16.6946 2.00000
18 -16.6603 2.00000
19 -16.2477 2.00000
20 -15.8849 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.525 17.983 0.001 0.004 -0.001 -0.004 -0.013 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4392.78464 4706.23108 6148.80434 519.65912 -570.23344 1098.27997
Hartree 6385.70519 6845.39659 8381.14520 500.46140 -488.89272 1070.44753
E(xc) -720.62686 -721.64531 -721.47510 0.06516 -0.41597 -0.28211
Local -12760.96300-13546.07362-16503.91102 -1023.47460 1036.58145 -2168.92090
n-local -62.53427 -56.60737 -56.32238 -2.78190 2.94064 -0.47483
augment 10.66962 10.47054 9.12329 -0.01043 1.36215 -0.20816
Kinetic 2733.04919 2729.01812 2711.13596 10.88671 16.72459 2.93601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1527446 -20.4472215 -18.7369665 4.8054562 -1.9332997 1.7775098
in kB -1.6293689 -3.6400083 -3.3355492 0.8554659 -0.3441654 0.3164318
external PRESSURE = -2.8683088 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.248E+02 -.454E+02 -.340E+02 -.995E-13 -.114E-12 -.156E-12 -.248E+02 0.454E+02 0.340E+02 0.485E-03 -.770E-03 -.443E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77698 10.49730 5.16637 -0.128223 0.012979 0.026074
8.36810 7.88298 4.45319 -0.008852 0.093680 0.015931
4.46429 9.06953 3.69353 -0.052046 -0.019224 -0.042119
19.58866 12.88276 7.02890 -0.182521 1.071254 -0.283305
16.93471 11.65855 7.87848 0.102137 -0.745507 -1.836933
17.53415 15.52785 7.00111 0.269355 -0.122400 -0.001410
8.36554 9.74967 4.53453 0.268389 0.126715 0.182028
5.39651 10.66818 3.95954 -0.038813 -0.016121 0.025445
11.02892 10.67243 5.68289 -1.154092 0.375573 -1.691944
13.31604 9.21908 5.10750 1.709853 3.133817 1.754332
11.52484 8.36430 7.54123 -0.330155 -1.399093 0.444007
18.33333 11.63007 6.54007 -1.126554 0.160160 1.295326
19.08619 14.59184 6.31712 0.118697 0.623728 0.108276
18.78776 8.49096 6.25105 0.375508 -0.945550 -0.381666
16.78888 6.46572 5.19717 -0.199132 0.074675 -0.103816
16.66702 7.35774 8.15068 -0.160502 0.081945 -0.421151
8.78689 10.37880 3.06270 -0.169948 -0.047308 0.024786
9.44648 10.25330 5.68330 -0.386257 -0.176803 0.419886
6.14187 11.21022 2.56091 -0.145270 0.066967 -0.147210
4.33729 11.87678 4.38192 -0.317724 0.070723 0.040336
17.58902 11.81631 5.10424 0.174804 0.908275 -1.676342
18.74691 10.06643 6.65777 0.598024 -0.610050 -0.113855
18.84039 14.36723 4.67624 0.273627 0.065645 -0.198389
20.42870 15.61572 6.48521 -0.594980 -0.018056 0.321408
11.95023 9.30011 6.14922 -0.359560 -0.446676 0.176043
10.70430 9.12076 8.86915 0.072024 0.392880 -0.210785
13.20094 11.11267 4.60508 2.568603 0.366585 1.084662
17.37676 7.46600 6.51854 0.168932 0.463061 0.509593
17.75795 7.73305 9.41824 0.095469 -0.659221 -0.060938
17.81774 5.20703 4.61022 0.026645 -0.061997 0.118193
6.46044 9.92284 6.05182 -0.079754 -0.008165 0.008286
7.05464 11.50537 5.52873 -0.041934 -0.083872 -0.064243
8.03736 10.82103 2.60888 0.054555 -0.012753 0.001218
8.21097 7.42465 5.43955 -0.015724 -0.005529 0.026469
9.32140 7.50587 4.05306 -0.008442 0.037001 -0.008787
7.56782 7.54764 3.77991 -0.045599 -0.112557 -0.058447
3.66836 9.19639 2.94534 -0.040359 -0.036770 -0.035580
3.99672 8.72422 4.62928 -0.004247 0.000918 0.000519
5.12974 8.26560 3.34416 0.002080 0.022017 -0.006265
5.57566 11.65234 1.90439 0.092993 -0.052530 0.075171
3.48980 11.61258 4.77681 0.093355 0.057174 -0.051604
11.44357 11.10101 4.23769 -1.786570 -0.506540 0.713945
11.16995 11.88824 6.59904 0.012306 -0.207959 0.124682
14.49350 8.89886 6.13184 -0.749221 0.157336 -1.045757
13.60720 8.40772 3.90864 -0.520392 -0.166547 -0.317186
10.56974 7.27033 7.05696 0.304101 0.374669 0.275784
12.75857 7.70823 8.13818 -0.246613 0.308767 -0.303474
9.77050 9.49386 8.71213 -0.171273 -0.108830 -0.106653
11.17899 9.76109 9.50648 0.213127 -0.143400 -0.077994
14.29298 11.37852 4.62583 -2.093672 -0.010471 0.328981
12.28500 11.95597 5.42510 3.490933 -2.039373 -1.611402
19.21121 12.92121 8.06389 0.695291 0.194133 0.347400
20.69867 12.79140 6.97866 -0.637985 -0.121476 -0.061227
17.92033 12.48120 4.43262 -0.312313 -0.647929 1.005157
17.11420 12.03161 8.92479 -0.206369 -0.522144 -0.911757
16.90997 10.48752 7.72510 -1.051508 2.017855 1.129667
16.08116 12.18909 7.32273 0.629441 -0.857284 1.154511
17.49005 16.54980 6.55776 0.212072 -0.375475 0.055650
17.57330 15.66770 8.09789 0.034745 -0.072489 -0.117328
16.55206 15.06614 6.77043 0.404189 -0.130899 0.006984
19.02243 15.09648 4.05243 -0.058381 -0.181205 0.332933
20.39718 16.19712 7.27552 0.052610 -0.249202 -0.452056
19.07266 8.34944 4.76538 -0.043026 0.047091 0.352526
19.95318 8.00929 7.06738 -0.147794 -0.138759 -0.164423
15.52339 5.81075 5.68128 0.206757 0.125894 0.001981
16.52806 7.32670 4.00195 0.021505 -0.045076 0.081655
15.58468 8.36920 8.37388 0.046426 -0.100130 -0.190168
16.11574 5.97311 8.28962 0.114170 0.061966 0.018454
17.88252 8.69809 9.65928 0.114937 0.590790 0.269432
18.57115 7.17240 9.65624 0.030996 0.030633 -0.041204
18.55657 5.42684 3.94717 0.016092 0.035617 -0.020569
18.10150 4.43526 5.21322 -0.048943 0.054844 -0.041742
-----------------------------------------------------------------------------------
total drift: 0.022891 0.034191 0.011282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -377.4465215071 eV
energy without entropy= -377.4581173179 energy(sigma->0) = -377.45038678
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 1.505 0.013 2.191
2 0.672 1.506 0.017 2.195
3 0.672 1.506 0.017 2.194
4 0.672 1.478 0.013 2.164
5 0.659 1.435 0.014 2.108
6 0.668 1.473 0.016 2.157
7 0.670 0.966 0.334 1.971
8 0.674 0.970 0.325 1.969
9 0.675 0.974 0.299 1.948
10 0.682 0.908 0.190 1.779
11 0.675 0.968 0.234 1.877
12 0.668 0.976 0.361 2.005
13 0.667 0.912 0.288 1.868
14 0.669 0.951 0.273 1.893
15 0.677 0.972 0.233 1.883
16 0.679 0.974 0.231 1.884
17 1.245 2.946 0.010 4.201
18 1.240 2.972 0.006 4.218
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.010 4.200
21 1.242 2.951 0.009 4.202
22 1.235 2.998 0.005 4.238
23 1.240 2.949 0.010 4.199
24 1.248 2.922 0.010 4.180
25 0.974 2.224 0.007 3.205
26 0.969 2.220 0.014 3.203
27 1.034 1.930 0.009 2.973
28 0.974 2.173 0.006 3.153
29 0.962 2.250 0.014 3.226
30 0.964 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.140 0.001 0.000 0.141
43 0.147 0.001 0.000 0.147
44 0.141 0.000 0.000 0.142
45 0.150 0.001 0.000 0.151
46 0.148 0.001 0.000 0.149
47 0.148 0.001 0.000 0.148
48 0.161 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.142 0.003 0.000 0.145
51 0.103 0.001 0.000 0.105
52 0.160 0.002 0.000 0.162
53 0.155 0.002 0.000 0.157
54 0.142 0.005 0.000 0.147
55 0.156 0.002 0.000 0.158
56 0.147 0.002 0.000 0.149
57 0.152 0.002 0.000 0.154
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.152 0.006 0.000 0.157
62 0.152 0.005 0.000 0.158
63 0.149 0.001 0.000 0.150
64 0.151 0.001 0.000 0.152
65 0.150 0.001 0.000 0.151
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.164 0.004 0.000 0.169
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.00 55.24 3.00 91.23
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 663.427
User time (sec): 597.320
System time (sec): 66.107
Elapsed time (sec): 665.576
Maximum memory used (kb): 1292740.
Average memory used (kb): N/A
Minor page faults: 362646
Major page faults: 0
Voluntary context switches: 11826